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MMsINC code: MMs02114198

Type: Ionized
Formula: C₅H₅NO₄S-2

SMILES:

S1CC(NC1C(=O)[O-])C(=O)[O-]

InChI:

InChI=1/C5H7NO4S/c7-4(8)2-1-11-3(6-2)5(9)10/h2-3,6H,1H2,(H,7,8)(H,9,10)/p-2/t2-,3-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.0637 kcal/mol

Physical Properties
Molecular Weight: 175.164 g/mol	logS: -0.89151	SlogP: -3.4827	Reactive groups: 0

Topological Properties
Globularity: 0.258533	Sterimol/B1: 2.3547	Sterimol/B2: 3.21426	Sterimol/B3: 3.29206
Sterimol/B4: 4.93366	Sterimol/L: 9.59925

Surface and Volume Properties
Accessible surface: 309.574	Positive charged surface: 127.205	Negative charged surface: 182.369	Volume: 133.5
Hydrophobic surface: 79.2034	Hydrophilic surface: 230.3706

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 4	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02114197
KEYORGANICS-ZINC03883775